HQS and Merck KGaA, Darmstadt Germany: From Quantum Computing to Quantum-Inspired Software
Quantum computers are seen as the key technology of the future, but their concrete industrial applications have not yet been fully explored. Our goal at HQS Quantum Simulations is to develop realistic and practical quantum applications that offer real added value for companies. To pursue this, HQS Quantum Simulations has been working with the science and technology company Merck KGaA, Darmstadt Germany, since 2019.
Can quantum computing improve the analysis of large and complex molecules? HQS Quantum Simulations and Merck KGaA, Darmstadt Germany have been investigating precisely this question in a multi-year collaboration. The result: an innovative software solution that uses quantum-inspired algorithms to improve the accuracy and efficiency of NMR spectroscopy in industrial applications.
Challenge: From scientific concept to industrial application
As with any profound technological innovation, the implementation of quantum computing from research to real industrial applications requires an iterative, long-term approach. The biggest challenge is to identify a real industrial use case where quantum computing can offer measurable added value and to define the criteria for measurability.
First, it must be ensured that the methods developed are theoretically sound and can bring ever greater added value in the long term through better quantum computers. Secondly, the methods must also be practically integrable into existing industrial workflows. Finally, the limited performance of current quantum hardware represents a hurdle that requires creative solutions for practical use.
Solution: A new approach to spectroscopic analysis
Based on our experience in quantum simulation, we have analyzed which calculations can be realistically implemented with current quantum computers. NMR spectroscopy proved to be a promising application.
In order to systematically evaluate the application, we used four central criteria: (1) identification of the industrial problem, with simultaneous initial analysis of whether the problem is suitable for quantum computing, (2) transformation into a quantum mechanical model, (3) evaluation of existing methods without quantum computing and (4) proof of a quantum mechanical advantage. This structured approach makes it possible to specifically evaluate the potential of quantum computers and identify future-oriented industrial applications.
NMR (nuclear magnetic resonance) spectroscopy is a crucial tool for drug discovery, material characterization and molecular structure analysis. However, current computational approaches to the interpretation of NMR spectra face challenges, especially for large, complex molecular systems. As this is an intrinsic quantum mechanical problem, there is also a high probability that quantum computing can also bring massive progress here in the long term.
By incorporating quantum-inspired methods into NMR analysis, we saw the opportunity to improve precision and scalability and make high-quality NMR predictions more accessible and efficient. In the project with Merck KGaA, Darmstadt Germany, HQS is working directly on the implementation of the simulation of NMR spectra on quantum computers. However, it was also necessary to reliably calculate the corresponding NMR parameters (2) and to work on the best equivalent classical solution methods (3).
This led to a further close collaboration between Merck and HQS. This time no longer as an innovation project in the field of quantum computing, but specifically in the field of reliable interpretation of NMR spectra.
From research to real customer benefits
Thanks to the close collaboration between HQS and Merck KGaA, Darmstadt Germany, practical quantum algorithms were successfully evaluated, and the best industrial application was found. Since HQS always aims to evaluate the entire workflow, methods for transforming the problem to the quantum mechanical degrees of freedom have been developed successfully. And the focus on providing the best classical solution methods allows the software to be used already now without a quantum computer.
As quantum hardware continues to evolve, hybrid solutions are already delivering tangible industrial benefits. The cooperation between HQS and Merck KGaA, Darmstadt Germany shows how research in the field of quantum computing can generate practical benefits in the life science industry.